ACCESSION: MSBNK-Eawag-EA070006
RECORD_TITLE: Pethoxamide; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 700

CH$NAME: Pethoxamide
CH$NAME: 2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₂ClNO₂
CH$EXACT_MASS: 295.1334
CH$SMILES: ClCC(=O)N(CCOCC)\C(=C(\C)C)c1ccccc1
CH$IUPAC: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
CH$LINK: CAS 106700-29-2
CH$LINK: PUBCHEM CID:6450826
CH$LINK: INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4953376
CH$LINK: COMPTOX DTXSID4057928

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 296.1418
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1412
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-000x-6900000000-0ca9d8343b70f4f11523
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.7
  103.0542 C8H7+ 1 103.0542 -0.16
  104.0499 C7H6N+ 1 104.0495 3.69
  105.07 C8H9+ 1 105.0699 0.7
  115.0542 C9H7+ 1 115.0542 0.12
  116.062 C9H8+ 1 116.0621 -0.19
  128.0619 C10H8+ 1 128.0621 -0.79
  129.0699 C10H9+ 1 129.0699 0.03
  130.0652 C9H8N+ 1 130.0651 0.88
  131.0856 C10H11+ 1 131.0855 0.25
  132.0809 C9H10N+ 1 132.0808 0.71
  143.0603 C9H7N2+ 1 143.0604 -0.8
  145.0889 C10H11N+ 1 145.0886 1.99
  146.097 C10H12N+ 1 146.0964 3.93
  148.1122 C10H14N+ 1 148.1121 0.84
  158.0961 C11H12N+ 1 158.0964 -2.25
  160.1121 C11H14N+ 1 160.1121 0.03
  172.1121 C12H14N+ 1 172.1121 -0.09
  174.1274 C12H16N+ 1 174.1277 -2.04
  190.1228 C12H16NO+ 1 190.1226 0.84
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  91.0543 1364606.6 999
  103.0542 48446.7 35
  104.0499 20706.6 15
  105.07 68900.3 50
  115.0542 62790.9 45
  116.062 297739.9 217
  128.0619 11224.1 8
  129.0699 251943.7 184
  130.0652 6686.1 4
  131.0856 889840.6 651
  132.0809 8724.9 6
  143.0603 16070.3 11
  145.0889 16228.9 11
  146.097 9456.5 6
  148.1122 10131 7
  158.0961 6670 4
  160.1121 100137.1 73
  172.1121 5658.6 4
  174.1274 13446.3 9
  190.1228 4907.5 3
//